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The Car-Parrinello technique is used to study the electronic structure of orthorhombic polyethylene as well as the elastic modulus. The theoretical band structure and density of states are in very good agreement with experiments. The best experimentally realized elastic modulus is better than 86% of the presented theoretical value.
Activation energies related to the β-relaxation process in polyvinylchloride were calculated from atomistic simulations. Pure Boyer and Schatzky crank-shaft type motion seem idealised situations which rarely contribute to relaxation in amorphous polymers. However, the activation energies accompanying other types of local conformational transitions were found in the appropriate range to account for...
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